2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid

C44H46ClF3N4O5 — CID 142463992

IUPAC2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)c(Cl)c5)cc4)nc3)CC2)CC1
InChIInChI=1S/C44H46ClF3N4O5/c1-3-27-4-8-29(9-5-27)30-12-14-31(15-13-30)35-23-49-42(50-24-35)32-10-6-28(7-11-32)25-52(26-41(54)55)43(56)34-17-19-39(38(45)20-34)51-40(53)21-33-16-18-36(57-2)22-37(33)44(46,47)48/h6-7,10-11,14,16-20,22-24,27,29-30H,3-5,8-9,12-13,15,21,25-26H2,1-2H3,(H,51,53)(H,54,55)
InChIKeyZJRGMOAHQQHZNW-UHFFFAOYSA-N
MW803.32 g/mol
LogP10.13
Rot. Bonds13

About 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid

2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid (PubChem CID 142463992) has the molecular formula C44H46ClF3N4O5 and a molecular weight of 803.32 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
PubChem CID142463992
Molecular FormulaC44H46ClF3N4O5
Molecular Weight803.32 g/mol
Exact Mass802.31
IUPAC Name2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
SMILESCCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)c(Cl)c5)cc4)nc3)CC2)CC1
InChIInChI=1S/C44H46ClF3N4O5/c1-3-27-4-8-29(9-5-27)30-12-14-31(15-13-30)35-23-49-42(50-24-35)32-10-6-28(7-11-32)25-52(26-41(54)55)43(56)34-17-19-39(38(45)20-34)51-40(53)21-33-16-18-36(57-2)22-37(33)44(46,47)48/h6-7,10-11,14,16-20,22-24,27,29-30H,3-5,8-9,12-13,15,21,25-26H2,1-2H3,(H,51,53)(H,54,55)
InChIKeyZJRGMOAHQQHZNW-UHFFFAOYSA-N
XLogP10.13
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.32
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid (CID 142463992) is 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid is CCC1CCC(C2CC=C(c3cnc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)Cc6ccc(OC)cc6C(F)(F)F)c(Cl)c5)cc4)nc3)CC2)CC1.
What is the InChIKey of 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is ZJRGMOAHQQHZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46ClF3N4O5/c1-3-27-4-8-29(9-5-27)30-12-14-31(15-13-30)35-23-49-42(50-24-35)32-10-6-28(7-11-32)25-52(26-41(54)55)43(56)34-17-19-39(38(45)20-34)51-40(53)21-33-16-18-36(57-2)22-37(33)44(46,47)48/h6-7,10-11,14,16-20,22-24,27,29-30H,3-5,8-9,12-13,15,21,25-26H2,1-2H3,(H,51,53)(H,54,55).
What are the key properties of 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid?
2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 803.32 g/mol, XLogP of 10.13, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-ethylcyclohexyl)cyclohexen-1-yl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 142463992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).